Vibrational Frequencies calculated at CCD/cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3638 |
3481 |
23.73 |
|
|
|
| 2 |
A' |
3499 |
3347 |
0.17 |
|
|
|
| 3 |
A' |
2927 |
2801 |
144.53 |
|
|
|
| 4 |
A' |
1697 |
1624 |
23.11 |
|
|
|
| 5 |
A' |
1464 |
1401 |
15.84 |
|
|
|
| 6 |
A' |
1412 |
1351 |
18.54 |
|
|
|
| 7 |
A' |
1073 |
1027 |
16.10 |
|
|
|
| 8 |
A" |
1168 |
1118 |
11.29 |
|
|
|
| 9 |
A" |
772 |
738 |
162.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8825.0 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8442.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.